new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 7883 hits with Last Name = 'lu' and Initial = 'h'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vitamin D receptor


(Rattus norvegicus)
BDBM50388434
PNG
(CHEMBL605525)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.00700n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50417515
PNG
(CHEMBL1630755)
Show SMILES [#6]-[#6@@H](-[#8])-[#6]-[#6]-[#6]-[#6@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18+,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
0.0100n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50135183
PNG
(CHEMBL3745798)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r|
Show InChI InChI=1/C26H42F2O3/c1-17(11-13-26(27,28)24(2,3)31)22-9-10-23-19(6-5-12-25(22,23)4)8-7-18-14-20(29)16-21(30)15-18/h7-8,17,20-23,29-31H,5-6,9-16H2,1-4H3/b19-8+/t17-,20-,21-,22-,23+,25-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter


J Med Chem 58: 9731-41 (2015)


BindingDB Entry DOI: 10.7270/Q2JW8GQS
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50304585
PNG
((20S)-1alpha,25-Dihydroxy-2-methylene-18,19-dinorv...)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]-1-[#6]-[#6]-[#6@@H]2-[#6@@H]-1-[#6]-[#6]-[#6]\[#6]-2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C26H42O3/c1-17(7-6-14-26(3,4)29)21-12-13-22-20(8-5-9-23(21)22)11-10-19-15-24(27)18(2)25(28)16-19/h10-11,17,21-25,27-29H,2,5-9,12-16H2,1,3-4H3/b20-11+/t17-,21+,22-,23+,24+,25+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 17: 7658-69 (2009)


Article DOI: 10.1016/j.bmc.2009.09.047
BindingDB Entry DOI: 10.7270/Q26T0MQM
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50388439
PNG
(CHEMBL2059272)
Show SMILES [#6]-[#6@@H](-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)C([#6])([#6])[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C29H48O3/c1-19-25(30)17-21(18-26(19)31)10-11-22-9-8-14-29(7)23(12-13-24(22)29)20(2)27(3,4)15-16-28(5,6)32/h10-11,20,23-26,30-32H,1,8-9,12-18H2,2-7H3/b22-11+/t20-,23+,24-,25+,26+,29+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting


J Med Chem 55: 4352-66 (2012)


Article DOI: 10.1021/jm300187x
BindingDB Entry DOI: 10.7270/Q2PK0H71
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417519
PNG
(CHEMBL1630759)
Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0200n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50135182
PNG
(CHEMBL3746107)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1)[#6@@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r|
Show InChI InChI=1/C26H42F2O3/c1-17(11-13-26(27,28)24(2,3)31)22-9-10-23-19(6-5-12-25(22,23)4)8-7-18-14-20(29)16-21(30)15-18/h7-8,17,20-23,29-31H,5-6,9-16H2,1-4H3/b19-8+/t17-,20+,21+,22+,23-,25+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0300n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter


J Med Chem 58: 9731-41 (2015)


BindingDB Entry DOI: 10.7270/Q2JW8GQS
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50135186
PNG
(CHEMBL1214620)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6]-[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22-,23+,24-,25-,27-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
PubMed
0.0300n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter


J Med Chem 58: 9731-41 (2015)


BindingDB Entry DOI: 10.7270/Q2JW8GQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50135184
PNG
(CHEMBL3746058)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r|
Show InChI InChI=1/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(30)18(2)24(31)16-19/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21+,22-,23+,24+,26+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0300n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter


J Med Chem 58: 9731-41 (2015)


BindingDB Entry DOI: 10.7270/Q2JW8GQS
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50135185
PNG
(CHEMBL3746759)
Show SMILES [H][C@@]1([#6]-[#6][C@@]2([H])\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)[#6@H](-[#6])-[#6]-[#6]C(F)(F)C([#6])([#6])[#8] |r|
Show InChI InChI=1/C27H42F2O3/c1-17(12-14-27(28,29)25(3,4)32)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(30)18(2)24(31)16-19/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21-,22+,23-,24-,26-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter


J Med Chem 58: 9731-41 (2015)


BindingDB Entry DOI: 10.7270/Q2JW8GQS
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50388440
PNG
(CHEMBL2059269)
Show SMILES [#6]-[#6@H](-[#6]-[#6]C([#6])([#6])[#8])-[#6@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)23-11-12-24-22(8-7-14-28(23,24)6)10-9-21-16-25(29)20(3)26(30)17-21/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b22-10+/t18-,19+,23-,24+,25-,26-,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting


J Med Chem 55: 4352-66 (2012)


Article DOI: 10.1021/jm300187x
BindingDB Entry DOI: 10.7270/Q2PK0H71
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
0.0400n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter


J Med Chem 58: 9731-41 (2015)


BindingDB Entry DOI: 10.7270/Q2JW8GQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.0500n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 16: 8563-73 (2008)


Article DOI: 10.1016/j.bmc.2008.08.011
BindingDB Entry DOI: 10.7270/Q20001X4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] (ftuFabl)


(Francisella tularensis)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
0.0510 -58.7n/an/an/an/an/a8.025



Stony Brook University



Assay Description
Inhibition constant binding to E-NAD+


ACS Chem Biol 4: 221-31 (2009)


Article DOI: 10.1021/cb800306y
BindingDB Entry DOI: 10.7270/Q2T72FTC
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417520
PNG
(CHEMBL1630753)
Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C(=C)[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H42O3/c1-17(8-6-9-18(2)28)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-16-25(29)20(4)26(30)19(22)3/h11-12,17-18,23-26,28-30H,3-4,6-10,13-16H2,1-2,5H3/b21-11+,22-12-/t17-,18-,23+,24-,25+,26+,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417520
PNG
(CHEMBL1630753)
Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C(=C)[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H42O3/c1-17(8-6-9-18(2)28)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-16-25(29)20(4)26(30)19(22)3/h11-12,17-18,23-26,28-30H,3-4,6-10,13-16H2,1-2,5H3/b21-11+,22-12-/t17-,18-,23+,24-,25+,26+,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50388438
PNG
(CHEMBL2059271)
Show SMILES [#6]-[#6@H](-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1)C([#6])([#6])[#6]-[#6]C([#6])([#6])[#8] |r|
Show InChI InChI=1S/C29H48O3/c1-19-25(30)17-21(18-26(19)31)10-11-22-9-8-14-29(7)23(12-13-24(22)29)20(2)27(3,4)15-16-28(5,6)32/h10-11,20,23-26,30-32H,1,8-9,12-18H2,2-7H3/b22-11+/t20-,23-,24+,25-,26-,29-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting


J Med Chem 55: 4352-66 (2012)


Article DOI: 10.1021/jm300187x
BindingDB Entry DOI: 10.7270/Q2PK0H71
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM85034
PNG
(BW-501 | BW-501C | BW501)
Show SMILES NC(CNc1ccccc1)=NCCCOc1ccccc1Cl |w:10.11|
Show InChI InChI=1S/C17H20ClN3O/c18-15-9-4-5-10-16(15)22-12-6-11-20-17(19)13-21-14-7-2-1-3-8-14/h1-5,7-10,21H,6,11-13H2,(H2,19,20)
Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.0700n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417517
PNG
(CHEMBL1630757)
Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,wD:26.28,1.1,(14.49,-28.73,;13.13,-29.45,;13.13,-30.99,;11.83,-28.64,;10.47,-29.37,;9.16,-28.56,;7.8,-29.29,;6.46,-28.53,;7.82,-30.83,;8.71,-32.07,;7.8,-33.31,;6.35,-32.82,;5.03,-33.59,;3.68,-32.83,;3.69,-31.28,;5.03,-30.51,;6.36,-31.29,;6.35,-29.75,;5.03,-35.13,;3.69,-35.9,;3.69,-37.44,;5.02,-38.22,;5.02,-39.76,;6.36,-40.53,;3.69,-40.52,;3.69,-42.06,;2.36,-39.76,;1.03,-40.53,;2.36,-38.22,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcription...


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417519
PNG
(CHEMBL1630759)
Show SMILES C[C@@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,1.1,wD:26.28,(1.96,-41.79,;.6,-42.52,;.6,-44.06,;-.7,-41.71,;-2.06,-42.44,;-3.37,-41.62,;-4.73,-42.35,;-6.07,-41.6,;-4.71,-43.89,;-3.82,-45.14,;-4.73,-46.37,;-6.18,-45.89,;-7.5,-46.66,;-8.85,-45.89,;-8.84,-44.35,;-7.5,-43.58,;-6.17,-44.36,;-6.18,-42.82,;-7.5,-48.2,;-8.84,-48.97,;-8.84,-50.51,;-7.51,-51.29,;-7.51,-52.83,;-6.17,-53.6,;-8.84,-53.59,;-8.84,-55.13,;-10.17,-52.83,;-11.51,-53.6,;-10.17,-51.29,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18+,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0900n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417515
PNG
(CHEMBL1630755)
Show SMILES [#6]-[#6@@H](-[#8])-[#6]-[#6]-[#6]-[#6@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18+,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0900n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0900n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 17: 1747-63 (2009)


Article DOI: 10.1016/j.bmc.2008.11.082
BindingDB Entry DOI: 10.7270/Q2MK6CRR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Warsaw

Curated by ChEMBL


Assay Description
Displacement of radiolabelled 1alpha, 25-(OH)2D3 from recombinant rat VDR


J Med Chem 54: 6832-42 (2011)


Article DOI: 10.1021/jm200743p
BindingDB Entry DOI: 10.7270/Q2K35V1M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM93062
PNG
(Vitamin D analog, 11 | Vitamin D analog, 15)
Show SMILES C[C@@H](CCCCO)C1CCC2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:23.25,25.27,15.17,1.0,wD:21.23,@@:23,(-.69,7.62,;.08,6.29,;1.59,6.61,;2.62,5.46,;4.13,5.78,;5.16,4.64,;6.66,4.96,;-.39,4.82,;.51,3.58,;-.39,2.33,;-1.86,2.81,;-3.19,2.04,;-4.52,2.81,;-4.52,4.35,;-3.19,5.12,;-1.86,4.35,;-1.86,5.89,;-3.19,.5,;-4.52,-.27,;-4.52,-1.81,;-5.86,-2.58,;-5.86,-4.13,;-7.19,-4.9,;-4.52,-4.9,;-4.52,-6.44,;-3.19,-4.13,;-1.86,-4.9,;-3.19,-2.58,)|
Show InChI InChI=1S/C25H42O3/c1-17(7-4-5-14-26)21-11-12-22-20(8-6-13-25(21,22)3)10-9-19-15-23(27)18(2)24(28)16-19/h9-10,17-18,21-24,26-28H,4-8,11-16H2,1-3H3/b19-9-,20-10+/t17-,18?,21?,22?,23+,24+,25+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison



Assay Description
In vitro study, VDR binding assay were performed as previously described.


Bioorg Chem 47: 9-16 (2013)


Article DOI: 10.1016/j.bioorg.2013.01.001
BindingDB Entry DOI: 10.7270/Q2FX782T
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting


J Med Chem 55: 4352-66 (2012)


Article DOI: 10.1021/jm300187x
BindingDB Entry DOI: 10.7270/Q2PK0H71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50388434
PNG
(CHEMBL605525)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting


J Med Chem 55: 4352-66 (2012)


Article DOI: 10.1021/jm300187x
BindingDB Entry DOI: 10.7270/Q2PK0H71
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50388436
PNG
(CHEMBL2059268)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]C([#6])([#6])[#8])-[#6@@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)23-11-12-24-22(8-7-14-28(23,24)6)10-9-21-16-25(29)20(3)26(30)17-21/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b22-10+/t18-,19+,23+,24-,25+,26+,28+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR after overnight incubation by scintillation counting


J Med Chem 55: 4352-66 (2012)


Article DOI: 10.1021/jm300187x
BindingDB Entry DOI: 10.7270/Q2PK0H71
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50388434
PNG
(CHEMBL605525)
Show SMILES [#6]-[#6@@H](-[#6]-[#6]-[#6]C([#6])([#6])[#8])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+/t18-,22+,23-,24+,25+,27+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50417513
PNG
(CHEMBL1630752)
Show SMILES C[C@H](O)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C(=C)[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H42O3/c1-17(8-6-9-18(2)28)23-13-14-24-21(10-7-15-27(23,24)5)11-12-22-16-25(29)20(4)26(30)19(22)3/h11-12,17-18,23-26,28-30H,3-4,6-10,13-16H2,1-2,5H3/b21-11+,22-12-/t17-,18+,23-,24+,25-,26-,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417514
PNG
(CHEMBL1630754)
Show SMILES [#6]-[#6@@H](-[#8])-[#6]-[#6]-[#6]-[#6@@H](-[#6])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C26H42O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-18,22-25,27-29H,3,5-9,12-16H2,1-2,4H3/b21-11+/t17-,18-,22-,23+,24-,25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50417517
PNG
(CHEMBL1630757)
Show SMILES C[C@H](O)CCC[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C(C)[C@H](O)C1 |r,wU:22.24,11.10,16.18,8.7,6.6,wD:26.28,1.1,(14.49,-28.73,;13.13,-29.45,;13.13,-30.99,;11.83,-28.64,;10.47,-29.37,;9.16,-28.56,;7.8,-29.29,;6.46,-28.53,;7.82,-30.83,;8.71,-32.07,;7.8,-33.31,;6.35,-32.82,;5.03,-33.59,;3.68,-32.83,;3.69,-31.28,;5.03,-30.51,;6.36,-31.29,;6.35,-29.75,;5.03,-35.13,;3.69,-35.9,;3.69,-37.44,;5.02,-38.22,;5.02,-39.76,;6.36,-40.53,;3.69,-40.52,;3.69,-42.06,;2.36,-39.76,;1.03,-40.53,;2.36,-38.22,)|
Show InChI InChI=1S/C26H44O3/c1-17(7-5-8-18(2)27)22-12-13-23-21(9-6-14-26(22,23)4)11-10-20-15-24(28)19(3)25(29)16-20/h10-11,17-19,22-25,27-29H,5-9,12-16H2,1-4H3/b20-10-,21-11+/t17-,18-,19?,22+,23-,24+,25+,26+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 53: 8642-9 (2010)


Article DOI: 10.1021/jm1010447
BindingDB Entry DOI: 10.7270/Q23B61D2
More data for this
Ligand-Target Pair
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]-1alpha,25(OH)2D3 from recombinant rat VDR by scintillation counting


Bioorg Med Chem 19: 7205-20 (2011)


Article DOI: 10.1016/j.bmc.2011.09.048
BindingDB Entry DOI: 10.7270/Q2HM58WB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR


J Med Chem 52: 3496-504 (2009)


Article DOI: 10.1021/jm9001583
BindingDB Entry DOI: 10.7270/Q2KH0N72
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50200182
PNG
((1S,3R,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C |r|
Show InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 17: 7658-69 (2009)


Article DOI: 10.1016/j.bmc.2009.09.047
BindingDB Entry DOI: 10.7270/Q26T0MQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D receptor


(Rattus norvegicus)
BDBM50304583
PNG
(1alpha,25-Dihydroxy-2-methylene-18,19,21-trinorvit...)
Show SMILES [#6]C([#6])([#8])[#6]-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#6]-[#6@@H]2-[#6@@H]-1-[#6]-[#6]-[#6]\[#6]-2=[#6]/[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6](=[#6])-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C25H40O3/c1-17-23(26)15-18(16-24(17)27)10-11-20-8-6-9-21-19(12-13-22(20)21)7-4-5-14-25(2,3)28/h10-11,19,21-24,26-28H,1,4-9,12-16H2,2-3H3/b20-11+/t19-,21+,22-,23+,24+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Displacement of radiolabeled 1alpha,25-(OH)2D3 from rat recombinant full length VDR


Bioorg Med Chem 17: 7658-69 (2009)


Article DOI: 10.1016/j.bmc.2009.09.047
BindingDB Entry DOI: 10.7270/Q26T0MQM
More data for this
Ligand-Target Pair
Substance P


(Homo sapiens (Human))
BDBM50001450
PNG
((SP)Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH...)
Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O |r|
Show InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.100n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252993
PNG
(CHEMBL4073678)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.120n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470 Eski?ehir, Turkey. Electronic address: mdaltintop@anadolu.edu.tr.

Curated by ChEMBL




Bioorg Med Chem 25: 3547-3554 (2017)


Article DOI: 10.1016/j.bmc.2017.05.005
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM50252992
PNG
(CHEMBL4100496)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.120n/an/an/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Anadolu University, 26470 Eski?ehir, Turkey. Electronic address: mdaltintop@anadolu.edu.tr.

Curated by ChEMBL




Bioorg Med Chem 25: 3547-3554 (2017)


Article DOI: 10.1016/j.bmc.2017.05.005
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
UniChem
Article
PubMed
0.130n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM85033
PNG
(CAS_357-56-2 | Dextromoramide | NSC_9648)
Show SMILES CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.130n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50118719
PNG
(7-Amino-3-{[1-(2-amino-3-cyclohexyl-propionyl)-pyr...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C(O)=O
Show InChI InChI=1S/C21H36N4O5/c22-11-5-4-9-16(18(26)21(29)30)24-19(27)17-10-6-12-25(17)20(28)15(23)13-14-7-2-1-3-8-14/h14-17H,1-13,22-23H2,(H,24,27)(H,29,30)/t15-,16+,17+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.140n/an/an/an/an/an/an/an/a



Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin.


J Med Chem 45: 4419-32 (2002)


BindingDB Entry DOI: 10.7270/Q2SX6DZV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
0.150n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
UniChem
Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
HTR2C


(PIG)
BDBM84994
PNG
(CAS_163091 | NSC_163091 | ORG-5222)
Show SMILES CN1CC2C(C1)c1cc(Cl)ccc1Oc1ccccc21
Show InChI InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3
Reactome pathway

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
UniChem
Article
PubMed
0.170n/an/an/an/an/an/an/an/a



Janssen Research Foundation

Curated by PDSP Ki Database




Psychopharmacology (Berl) 124: 57-73 (1996)


Article DOI: 10.1007/bf02245606
BindingDB Entry DOI: 10.7270/Q2610XV6
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 7883 total )  |  Next  |  Last  >>
Jump to: